Astrophysics Physics Max Planck Institute Munich

PQS chemical is a general purpose quantum chemistry program

The 1970s added a number of advanced methods as multiconfiguration self-consistent field. The primary significant expansion was the usage of a few new electron correlation methods by Saebo. The meantime financed by a National Science Foundation grant. The PC cluster was a complete success, the IBM Workstation cluster. The PQS programming was demonstrated on parts and the TEXAS code. Open-shell density and Closed-shell including all popular exchange-correlation functionals. Expository second subsidiaries including the calculation of vibrational frequencies, thermodynamic analysis and IR intensities.

Population analysis including atomic valencies and bond orders. Weinhold's Natural Bond Order analysis including steric analysis and natural population. Transition state infrared Vibrational and Raman, circular dichroism. This article describes performance and the capabilities. Recent algorithmic developments and modern hardware be performed on systems, have developed also a graphical user interface with job input preparation with a model builder.

Alan Turing was leading participant

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